[Wien] About the magnetic moment of vanadium in vanadium sulphide

[pieper]

I took an admittedly brief look at your link, and I still don't 
understand where your problem really is.

> I have made calculations for 5 3d transition metal sulphides with the 
> method PBE+EECE and I have found that all the results are ok with the 
> exception of the vanadium sulphide.

> I have made 3 calculations (nm, fm and afmI ) to determine the magnetic 
> state for all the compounds and I found them to have afm state.

What exactly is the discrepancy between your results and the state Hobbs 
and Hafner found? You did not answer Prof. Fechers and my question about 
the size of the moment you calculated. Nor my question of wether you 
find an insulator or a metal. Especially in case of the latter I might 
ask about your insistance on Hund's rule ...

> The problem is about the atomic magnetic moment of vanadium and for the 
> other results which are not reliable because there is one study where 
> they used the non magnetic and paramagnetic states with the same 
> meaning which is contrary to what said Pr Blaha and they mentionned 
> that they have found to be non magnetic without details.

At a glance, those authors seem, in fact, to distinguish between 'non 
magnetic' and 'paramgentic': NM is used with respect to results of their 
calculations for cases where in the ground state all moments are zero 
(or below some numerical threshold). PM is used for states observed in 
experiments where it is defined by the response of the sample to a 
magnetic field (which they - and you - don't calculate). Not a bad idea, 
as far as I am concerned.

And they do give details on VS in section 3.1 - in fact, a lot more 
details than you give us here about your calculations.

Best regards

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 06.09.2017 03:59, schrieb Abderrahmane Reggad:
> I have made calculations for 5 3d transition metal sulphides with the
> method PBE+EECE and I have found that all the results are ok with the
> exception of the vanadium sulphide.
> 
> I have made 3 calculations (nm, fm and afmI ) to determine the
> magnetic state for all the compounds and I found them to have afm
> state.
> 
> The problem is about the atomic magnetic moment of vanadium and for
> the other results which are not reliable because there is one study
> where they used the non magnetic and paramagnetic states with the same
> meaning which is contrary to what said Pr Blaha and they mentionned
> that they have found to be non magnetic without details.
> 
> You will find the study in the following link
> 
> https://www.researchgate.net/profile/J_Hafner/publication/216328826_Magnetism_and_magneto-structural_effects_in_transition-metal_sulfides/links/00463525eaa9e1230f000000.pdf
> 
> Best regards
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